MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs01912516

Type: Neutral
Formula: C₂₁H₂₅N₃O₂

SMILES:

O(C)c1cccc(-c2nc(N(CCCC)CC)c3c(n2)cccc3)c1O

InChI:

InChI=1/C21H25N3O2/c1-4-6-14-24(5-2)21-15-10-7-8-12-17(15)22-20(23-21)16-11-9-13-18(26-3)19(16)25/h7-13,25H,4-6,14H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=125.2 kcal/mol

Physical Properties
Molecular Weight: 351.45 g/mol	logS: -6.11859	SlogP: 4.6374	Reactive groups: 0

Topological Properties
Globularity: 0.0990826	Sterimol/B1: 2.41122	Sterimol/B2: 2.70096	Sterimol/B3: 6.42592
Sterimol/B4: 9.97622	Sterimol/L: 17.6229

Surface and Volume Properties
Accessible surface: 639.437	Positive charged surface: 448.358	Negative charged surface: 183.321	Volume: 356.375
Hydrophobic surface: 526.429	Hydrophilic surface: 113.008

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.